Data quality metrics extracted from 5sit.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "c7c74a300b8804c2a3ce5cfad2d790d0",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 135.161,
    "b": 135.161,
    "c": 234.715,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.99990],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.02,1.990],
    "number_observations": 413280,
    "number_observations_unique": 108904,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "R(meas)",
        "value": 0.074
      },
      {
        "type": "I/SigI",
        "value": 13.030
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 3.795
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.040,1.990],
      "number_observations": 29546,
      "number_observations_unique": 8055,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.895
        },
        {
          "type": "R(meas)",
          "value": 1.050
        },
        {
          "type": "I/SigI",
          "value": 1.520
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.668
        },
        {
          "type": "CC(1/2)",
          "value": 0.502
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.040],
      "number_observations": 27672,
      "number_observations_unique": 7660,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.871
        },
        {
          "type": "R(meas)",
          "value": 1.027
        },
        {
          "type": "I/SigI",
          "value": 1.840
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.613
        },
        {
          "type": "CC(1/2)",
          "value": 0.492
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.100],
      "number_observations": 29207,
      "number_observations_unique": 7700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.524
        },
        {
          "type": "R(meas)",
          "value": 0.611
        },
        {
          "type": "I/SigI",
          "value": 2.580
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.793
        },
        {
          "type": "CC(1/2)",
          "value": 0.771
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.160],
      "number_observations": 28344,
      "number_observations_unique": 7415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.376
        },
        {
          "type": "R(meas)",
          "value": 0.438
        },
        {
          "type": "I/SigI",
          "value": 3.540
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.823
        },
        {
          "type": "CC(1/2)",
          "value": 0.870
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.220],
      "number_observations": 26325,
      "number_observations_unique": 7200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "R(meas)",
          "value": 0.419
        },
        {
          "type": "I/SigI",
          "value": 4.150
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.656
        },
        {
          "type": "CC(1/2)",
          "value": 0.881
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.300],
      "number_observations": 26719,
      "number_observations_unique": 6919,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.243
        },
        {
          "type": "R(meas)",
          "value": 0.282
        },
        {
          "type": "I/SigI",
          "value": 5.340
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.862
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [2.470,2.380],
      "number_observations": 26211,
      "number_observations_unique": 6771,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "R(meas)",
          "value": 0.229
        },
        {
          "type": "I/SigI",
          "value": 6.480
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.871
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.470],
      "number_observations": 25095,
      "number_observations_unique": 6488,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.185
        },
        {
          "type": "I/SigI",
          "value": 7.980
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.868
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.570],
      "number_observations": 23594,
      "number_observations_unique": 6187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 10.110
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.813
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.680],
      "number_observations": 23236,
      "number_observations_unique": 5981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 12.090
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.885
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.810],
      "number_observations": 21843,
      "number_observations_unique": 5615,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 14.540
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.890
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.970],
      "number_observations": 21033,
      "number_observations_unique": 5397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 17.750
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.897
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.150],
      "number_observations": 19494,
      "number_observations_unique": 5020,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 22.470
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.883
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.360],
      "number_observations": 17508,
      "number_observations_unique": 4646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 27.460
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.768
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.980,3.630],
      "number_observations": 15941,
      "number_observations_unique": 4331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 30.990
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.681
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.450,3.980],
      "number_observations": 14690,
      "number_observations_unique": 3836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 34.750
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.830
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.140,4.450],
      "number_observations": 13247,
      "number_observations_unique": 3456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 36.910
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.833
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [6.290,5.140],
      "number_observations": 11198,
      "number_observations_unique": 2902,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 36.460
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.859
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [8.900,6.290],
      "number_observations": 8583,
      "number_observations_unique": 2230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 38.970
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.849
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [39.050,8.900],
      "number_observations": 3794,
      "number_observations_unique": 1095,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 39.570
        },
        {
          "type": "Completeness",
          "value": 88.400
        },
        {
          "type": "Redundancy",
          "value": 3.465
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):

  Overall InnerShell OuterShell
Low resolution limit [Å] 39.020 39.050 2.100
High resolution limit [Å] 1.990 8.900 2.040
R(merge) 0.0640 0.0220 0.8710
R(meas) 0.0740 0.0260 1.0270
CC(1/2) 0.999 0.999 0.492
Completeness [%] 99.3 88.4 97.1
Multiplicity 3.8 3.5 3.6


Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
39.050-8.900 0.0220 0.0260 0.999 88.4 3.5
8.900-6.290 0.0240 0.0280 0.999 99.6 3.8
6.290-5.140 0.0280 0.0320 0.999 99.9 3.9
5.140-4.450 0.0290 0.0330 0.999 99.9 3.8
4.450-3.980 0.0310 0.0360 0.998 99.7 3.8
3.980-3.630 0.0370 0.0430 0.998 99.4 3.7
3.630-3.360 0.0420 0.0480 0.997 99.7 3.8
3.360-3.150 0.0500 0.0580 0.997 99.9 3.9
3.150-2.970 0.0640 0.0750 0.995 99.7 3.9
2.970-2.810 0.0800 0.0930 0.993 99.7 3.9
2.810-2.680 0.1010 0.1180 0.988 99.9 3.9
2.680-2.570 0.1270 0.1480 0.981 99.7 3.8
2.570-2.470 0.1590 0.1850 0.973 99.8 3.9
2.470-2.380 0.1970 0.2290 0.963 99.9 3.9
2.380-2.300 0.2430 0.2820 0.941 99.8 3.9
2.300-2.220 0.3560 0.4190 0.881 98.2 3.7
2.220-2.160 0.3760 0.4380 0.870 99.7 3.8
2.160-2.100 0.5240 0.6110 0.771 99.8 3.8
2.100-2.040 0.8710 1.0270 0.492 97.1 3.6
2.040-1.990 0.8950 1.0500 0.502 99.4 3.7