Data quality metrics extracted from 7vvd.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": "80e6e3ebe228f5ecfc4b7a77beabd729",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 40.505,
    "b": 86.270,
    "c": 126.124,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.134],
    "number_observations_unique": 7537,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.117
      },
      {
        "type": "R(meas)",
        "value": 0.131
      },
      {
        "type": "R(pim)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 5.900
      },
      {
        "type": "Completeness",
        "value": 93.300
      },
      {
        "type": "Redundancy",
        "value": 4.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.200,3.150],
      "number_observations_unique": 355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.621
        },
        {
          "type": "R(meas)",
          "value": 0.713
        },
        {
          "type": "R(pim)",
          "value": 0.342
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.572
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.200],
      "number_observations_unique": 385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.634
        },
        {
          "type": "R(meas)",
          "value": 0.720
        },
        {
          "type": "R(pim)",
          "value": 0.334
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.492
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.260],
      "number_observations_unique": 365,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.495
        },
        {
          "type": "R(meas)",
          "value": 0.560
        },
        {
          "type": "R(pim)",
          "value": 0.256
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.697
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.330],
      "number_observations_unique": 365,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.434
        },
        {
          "type": "R(meas)",
          "value": 0.487
        },
        {
          "type": "R(pim)",
          "value": 0.218
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.870
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.390],
      "number_observations_unique": 360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.398
        },
        {
          "type": "R(meas)",
          "value": 0.445
        },
        {
          "type": "R(pim)",
          "value": 0.195
        },
        {
          "type": "Completeness",
          "value": 94.200
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.863
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.470],
      "number_observations_unique": 368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "R(meas)",
          "value": 0.338
        },
        {
          "type": "R(pim)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 93.400
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.550],
      "number_observations_unique": 367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "R(meas)",
          "value": 0.280
        },
        {
          "type": "R(pim)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 92.900
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.640],
      "number_observations_unique": 369,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "R(meas)",
          "value": 0.247
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [3.840,3.730],
      "number_observations_unique": 367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "R(pim)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 94.100
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.840],
      "number_observations_unique": 371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "R(pim)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 93.200
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.959
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.970],
      "number_observations_unique": 371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.152
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 91.400
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [4.270,4.110],
      "number_observations_unique": 357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.141
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 91.100
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.270],
      "number_observations_unique": 384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.470],
      "number_observations_unique": 355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.126
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 89.900
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.700],
      "number_observations_unique": 372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 91.200
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [5.380,5.000],
      "number_observations_unique": 358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 89.700
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [5.930,5.380],
      "number_observations_unique": 382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.110
        },
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 91.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [6.780,5.930],
      "number_observations_unique": 399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [8.540,6.780],
      "number_observations_unique": 425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.540],
      "number_observations_unique": 462,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 3.260
High resolution limit [Å] 3.134 8.540 3.200
R(merge) 0.1170 0.0490 0.6340
R(meas) 0.1310 0.0540 0.7200
R(pim) 0.0580 0.0230 0.3340
CC(1/2) - 0.997 0.492
Completeness [%] 93.3 98.1 92.3
Multiplicity 4.9 5.2 4.4


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

Resolution [Å] R(merge) R(meas) R(pim) CC(1/2) Completeness [%] Multiplicity
50.000-8.540 0.0490 0.0540 0.0230 0.997 98.1 5.2
8.540-6.780 0.0610 0.0680 0.0290 0.997 99.8 5.1
6.780-5.930 0.0850 0.0940 0.0390 0.993 95.0 5.5
5.930-5.380 0.1000 0.1100 0.0460 0.992 91.0 5.5
5.380-5.000 0.1010 0.1110 0.0450 0.991 89.7 5.6
5.000-4.700 0.1010 0.1130 0.0500 0.991 91.2 4.9
4.700-4.470 0.1110 0.1260 0.0580 0.985 89.9 4.5
4.470-4.270 0.1150 0.1300 0.0600 0.964 92.8 4.7
4.270-4.110 0.1250 0.1410 0.0640 0.965 91.1 4.9
4.110-3.970 0.1360 0.1520 0.0670 0.979 91.4 4.9
3.970-3.840 0.1530 0.1720 0.0770 0.959 93.2 4.8
3.840-3.730 0.1890 0.2120 0.0930 0.945 94.1 5.0
3.730-3.640 0.2200 0.2470 0.1090 0.947 92.2 4.9
3.640-3.550 0.2490 0.2800 0.1250 0.961 92.9 4.9
3.550-3.470 0.3010 0.3380 0.1500 0.935 93.4 4.9
3.470-3.390 0.3980 0.4450 0.1950 0.863 94.2 5.1
3.390-3.330 0.4340 0.4870 0.2180 0.870 90.3 4.8
3.330-3.260 0.4950 0.5600 0.2560 0.697 96.8 4.5
3.260-3.200 0.6340 0.7200 0.3340 0.492 92.3 4.4
3.200-3.150 0.6210 0.7130 0.3420 0.572 96.7 4.4