Data quality metrics extracted from 5f9z.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": "b94eb5ef4f4b5ac8f1eb2fa220cf737c",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 89.40,
    "b": 108.72,
    "c": 126.35,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.400],
    "number_observations": 205387,
    "number_observations_unique": 48156,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.105
      },
      {
        "type": "R(meas)",
        "value": 0.119
      },
      {
        "type": "I/SigI",
        "value": 11.070
      },
      {
        "type": "Completeness",
        "value": 98.400
      },
      {
        "type": "Redundancy",
        "value": 4.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.460,2.400],
      "number_observations": 12774,
      "number_observations_unique": 3420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.573
        },
        {
          "type": "R(meas)",
          "value": 0.662
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 3.7
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.460],
      "number_observations": 12766,
      "number_observations_unique": 3369,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.488
        },
        {
          "type": "R(meas)",
          "value": 0.562
        },
        {
          "type": "I/SigI",
          "value": 3.100
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.530],
      "number_observations": 12697,
      "number_observations_unique": 3271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.438
        },
        {
          "type": "R(meas)",
          "value": 0.503
        },
        {
          "type": "I/SigI",
          "value": 3.390
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.600],
      "number_observations": 12667,
      "number_observations_unique": 3230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.371
        },
        {
          "type": "R(meas)",
          "value": 0.427
        },
        {
          "type": "I/SigI",
          "value": 3.940
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.680],
      "number_observations": 12799,
      "number_observations_unique": 3161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "R(meas)",
          "value": 0.356
        },
        {
          "type": "I/SigI",
          "value": 4.670
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.770],
      "number_observations": 12856,
      "number_observations_unique": 3097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "R(meas)",
          "value": 0.301
        },
        {
          "type": "I/SigI",
          "value": 5.320
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.870],
      "number_observations": 12517,
      "number_observations_unique": 2948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "R(meas)",
          "value": 0.253
        },
        {
          "type": "I/SigI",
          "value": 6.210
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.980],
      "number_observations": 12534,
      "number_observations_unique": 2856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "R(meas)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 7.250
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.240,3.100],
      "number_observations": 12169,
      "number_observations_unique": 2713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "R(meas)",
          "value": 0.173
        },
        {
          "type": "I/SigI",
          "value": 9.350
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.240],
      "number_observations": 12062,
      "number_observations_unique": 2631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 11.550
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.390],
      "number_observations": 11309,
      "number_observations_unique": 2486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 14.690
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.580],
      "number_observations": 10624,
      "number_observations_unique": 2357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 18.250
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [4.060,3.790],
      "number_observations": 10075,
      "number_observations_unique": 2239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 18.350
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [4.380,4.060],
      "number_observations": 9332,
      "number_observations_unique": 2093,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 21.120
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [4.800,4.380],
      "number_observations": 8574,
      "number_observations_unique": 1912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 24.190
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [5.370,4.800],
      "number_observations": 8199,
      "number_observations_unique": 1766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 22.580
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [6.200,5.370],
      "number_observations": 7437,
      "number_observations_unique": 1570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 19.310
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [7.590,6.200],
      "number_observations": 6386,
      "number_observations_unique": 1349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 21.050
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [10.730,7.590],
      "number_observations": 4972,
      "number_observations_unique": 1069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 29.930
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [50.0,10.730],
      "number_observations": 2638,
      "number_observations_unique": 619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 36.300
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.530
High resolution limit [Å] 2.400 10.730 2.460
R(merge) 0.1050 0.0250 0.4880
R(meas) 0.1190 0.0290 0.5620
Completeness [%] 98.4 95.4 96.1
Multiplicity 4.3 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%] Multiplicity
50.000-10.730 0.0250 0.0290 95.4 -
10.730-7.590 0.0310 0.0350 99.9 -
7.590-6.200 0.0560 0.0630 99.8 -
6.200-5.370 0.0670 0.0750 99.4 -
5.370-4.800 0.0590 0.0670 99.3 -
4.800-4.380 0.0560 0.0630 98.8 -
4.380-4.060 0.0660 0.0750 99.2 -
4.060-3.790 0.0790 0.0900 98.9 -
3.790-3.580 0.0830 0.0940 98.5 -
3.580-3.390 0.1030 0.1170 98.6 -
3.390-3.240 0.1270 0.1430 98.8 -
3.240-3.100 0.1530 0.1730 99.1 -
3.100-2.980 0.1930 0.2190 99.1 -
2.980-2.870 0.2220 0.2530 99.3 -
2.870-2.770 0.2640 0.3010 99.1 -
2.770-2.680 0.3110 0.3560 99.1 -
2.680-2.600 0.3710 0.4270 98.3 -
2.600-2.530 0.4380 0.5030 97.4 -
2.530-2.460 0.4880 0.5620 96.1 -
2.460-2.400 0.5730 0.6620 95.5 3.7