Data quality metrics extracted from 5p82.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": "79e2ddf37c4bbdae435bfa752426cd14",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.208,
    "b": 72.878,
    "c": 52.504,
    "alpha": 90.00,
    "beta": 109.13,
    "gamma": 90.00
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.71,1.220],
    "number_observations": 353008,
    "number_observations_unique": 93779,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.034
      },
      {
        "type": "R(meas)",
        "value": 0.039
      },
      {
        "type": "I/SigI",
        "value": 19.480
      },
      {
        "type": "Completeness",
        "value": 98.200
      },
      {
        "type": "Redundancy",
        "value": 3.764
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.290,1.220],
      "number_observations": 54448,
      "number_observations_unique": 14730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.330
        },
        {
          "type": "R(meas)",
          "value": 0.384
        },
        {
          "type": "I/SigI",
          "value": 3.470
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.895
        }
      ]
    },
    {
      "resolution_limits": [1.380,1.290],
      "number_observations": 52807,
      "number_observations_unique": 14144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "R(meas)",
          "value": 0.272
        },
        {
          "type": "I/SigI",
          "value": 4.840
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [1.490,1.380],
      "number_observations": 50165,
      "number_observations_unique": 13199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "R(meas)",
          "value": 0.181
        },
        {
          "type": "I/SigI",
          "value": 7.260
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.490],
      "number_observations": 45759,
      "number_observations_unique": 12216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 10.890
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.640],
      "number_observations": 42855,
      "number_observations_unique": 11106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "I/SigI",
          "value": 17.010
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.110,1.830],
      "number_observations": 36900,
      "number_observations_unique": 9865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 29.150
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.110],
      "number_observations": 32368,
      "number_observations_unique": 8383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 42.060
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.650,2.580],
      "number_observations": 24276,
      "number_observations_unique": 6482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "R(meas)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 58.300
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    },
    {
      "resolution_limits": [42.71,3.650],
      "number_observations": 13430,
      "number_observations_unique": 3654,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "R(meas)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 74.340
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 42.710 42.710 1.380
High resolution limit [Å] 1.220 3.650 1.290
R(merge) 0.0340 0.0150 0.2340
R(meas) 0.0390 0.0170 0.2720
CC(1/2) 1.000 1.000 0.943
Completeness [%] 98.2 99.3 97.5
Multiplicity 3.8 - -


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%]
42.710-3.650 0.0150 0.0170 1.000 99.3
3.650-2.580 0.0180 0.0210 1.000 99.5
2.580-2.110 0.0270 0.0310 0.999 99.6
2.110-1.830 0.0380 0.0440 0.998 99.4
1.830-1.640 0.0660 0.0760 0.995 98.9
1.640-1.490 0.1010 0.1180 0.988 98.5
1.490-1.380 0.1560 0.1810 0.973 98.1
1.380-1.290 0.2340 0.2720 0.943 97.5
1.290-1.220 0.3300 0.3840 0.895 95.9