Data quality metrics extracted from 5oot.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": "7cf70c69732154555e72b16e6d25aacf",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.27,
    "b": 66.28,
    "c": 54.92,
    "alpha": 90.00,
    "beta": 101.99,
    "gamma": 90.00
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.282,2.090],
    "number_observations": 52134,
    "number_observations_unique": 18302,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "R(meas)",
        "value": 0.117
      },
      {
        "type": "R(pim)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 7.300
      },
      {
        "type": "Completeness",
        "value": 96.900
      },
      {
        "type": "Redundancy",
        "value": 2.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.090],
      "number_observations": 3852,
      "number_observations_unique": 1376,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.598
        },
        {
          "type": "R(meas)",
          "value": 0.834
        },
        {
          "type": "R(pim)",
          "value": 0.478
        },
        {
          "type": "I/SigI",
          "value": 1.200
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.140],
      "number_observations": 3590,
      "number_observations_unique": 1323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.532
        },
        {
          "type": "R(meas)",
          "value": 0.739
        },
        {
          "type": "R(pim)",
          "value": 0.421
        },
        {
          "type": "I/SigI",
          "value": 1.400
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.200],
      "number_observations": 3114,
      "number_observations_unique": 1236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.407
        },
        {
          "type": "R(meas)",
          "value": 0.591
        },
        {
          "type": "R(pim)",
          "value": 0.353
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 94.800
        },
        {
          "type": "Redundancy",
          "value": 2.500
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.270],
      "number_observations": 3575,
      "number_observations_unique": 1254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.364
        },
        {
          "type": "R(meas)",
          "value": 0.481
        },
        {
          "type": "R(pim)",
          "value": 0.273
        },
        {
          "type": "I/SigI",
          "value": 2.100
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.340],
      "number_observations": 3572,
      "number_observations_unique": 1208,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "R(meas)",
          "value": 0.390
        },
        {
          "type": "R(pim)",
          "value": 0.218
        },
        {
          "type": "I/SigI",
          "value": 2.600
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.410],
      "number_observations": 3508,
      "number_observations_unique": 1204,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "R(meas)",
          "value": 0.348
        },
        {
          "type": "R(pim)",
          "value": 0.194
        },
        {
          "type": "I/SigI",
          "value": 3.000
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.500],
      "number_observations": 3274,
      "number_observations_unique": 1118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "R(meas)",
          "value": 0.269
        },
        {
          "type": "R(pim)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 3.900
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.590],
      "number_observations": 3296,
      "number_observations_unique": 1123,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "R(meas)",
          "value": 0.232
        },
        {
          "type": "R(pim)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 4.500
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.700],
      "number_observations": 2963,
      "number_observations_unique": 1038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.182
        },
        {
          "type": "R(pim)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 5.600
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.820],
      "number_observations": 2878,
      "number_observations_unique": 997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 6.400
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [3.120,2.960],
      "number_observations": 2658,
      "number_observations_unique": 953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.124
        },
        {
          "type": "R(pim)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 8.200
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.120],
      "number_observations": 2133,
      "number_observations_unique": 833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 10.000
        },
        {
          "type": "Completeness",
          "value": 91.700
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [3.530,3.300],
      "number_observations": 2515,
      "number_observations_unique": 850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 10.600
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [3.820,3.530],
      "number_observations": 2321,
      "number_observations_unique": 783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 12.100
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.820],
      "number_observations": 2167,
      "number_observations_unique": 724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 11.200
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [4.670,4.180],
      "number_observations": 1922,
      "number_observations_unique": 652,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 12.400
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [5.400,4.670],
      "number_observations": 1660,
      "number_observations_unique": 578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 11.700
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [6.610,5.400],
      "number_observations": 1250,
      "number_observations_unique": 454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 11.100
        },
        {
          "type": "Completeness",
          "value": 89.700
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [9.350,6.610],
      "number_observations": 1224,
      "number_observations_unique": 385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 8.300
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [44.282,9.350],
      "number_observations": 662,
      "number_observations_unique": 213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 6.000
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 44.282 44.282 2.200
High resolution limit [Å] 2.090 9.350 2.140
R(merge) 0.0800 0.0720 0.5320
R(meas) 0.1170 0.0880 0.7390
R(pim) 0.0660 0.0460 0.4210
Completeness [%] 96.9 93.6 97.2
Multiplicity 2.8 3.1 2.7


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

Resolution [Å] R(merge) R(meas) R(pim) Completeness [%] Multiplicity
44.282-9.350 0.0720 0.0880 0.0460 93.6 3.1
9.350-6.610 0.0590 0.0760 0.0400 95.8 3.2
6.610-5.400 0.0510 0.0690 0.0380 89.7 2.8
5.400-4.670 0.0450 0.0670 0.0390 95.8 2.9
4.670-4.180 0.0440 0.0630 0.0350 96.2 2.9
4.180-3.820 0.0460 0.0660 0.0370 96.8 3.0
3.820-3.530 0.0500 0.0730 0.0410 97.0 3.0
3.530-3.300 0.0580 0.0840 0.0470 97.1 3.0
3.300-3.120 0.0700 0.1020 0.0600 91.7 2.6
3.120-2.960 0.0850 0.1240 0.0710 96.9 2.8
2.960-2.820 0.1130 0.1540 0.0860 97.5 2.9
2.820-2.700 0.1310 0.1820 0.1030 97.8 2.9
2.700-2.590 0.1650 0.2320 0.1290 98.3 2.9
2.590-2.500 0.1930 0.2690 0.1510 98.6 2.9
2.500-2.410 0.2480 0.3480 0.1940 98.4 2.9
2.410-2.340 0.2950 0.3900 0.2180 98.4 3.0
2.340-2.270 0.3640 0.4810 0.2730 98.4 2.9
2.270-2.200 0.4070 0.5910 0.3530 94.8 2.5
2.200-2.140 0.5320 0.7390 0.4210 97.2 2.7
2.140-2.090 0.5980 0.8340 0.4780 98.3 2.8