Data quality metrics extracted from 4yk3.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": "af315bc53d1b6209da581afe9abed8d8",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 58.07,
    "b": 77.42,
    "c": 67.51,
    "alpha": 90.00,
    "beta": 93.66,
    "gamma": 90.00
  },
  "wavelengths": [0.97857],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.200],
    "number_observations": 140015,
    "number_observations_unique": 30337,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.044
      },
      {
        "type": "R(meas)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 23.490
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 4.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.260,2.200],
      "number_observations": 10368,
      "number_observations_unique": 2230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.529
        },
        {
          "type": "R(meas)",
          "value": 0.596
        },
        {
          "type": "I/SigI",
          "value": 2.910
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.260],
      "number_observations": 10087,
      "number_observations_unique": 2167,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.423
        },
        {
          "type": "R(meas)",
          "value": 0.477
        },
        {
          "type": "I/SigI",
          "value": 3.680
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations": 9800,
      "number_observations_unique": 2105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.353
        },
        {
          "type": "R(meas)",
          "value": 0.398
        },
        {
          "type": "I/SigI",
          "value": 4.270
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.390],
      "number_observations": 9569,
      "number_observations_unique": 2057,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "R(meas)",
          "value": 0.322
        },
        {
          "type": "I/SigI",
          "value": 5.320
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.460],
      "number_observations": 9336,
      "number_observations_unique": 2001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "R(meas)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 6.900
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.540],
      "number_observations": 9072,
      "number_observations_unique": 1950,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "R(meas)",
          "value": 0.190
        },
        {
          "type": "I/SigI",
          "value": 8.820
        },
        {
          "type": "Completeness",
          "value": 100.0
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.630],
      "number_observations": 8670,
      "number_observations_unique": 1855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "R(meas)",
          "value": 0.160
        },
        {
          "type": "I/SigI",
          "value": 10.580
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.730],
      "number_observations": 8354,
      "number_observations_unique": 1794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 13.530
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.840],
      "number_observations": 8054,
      "number_observations_unique": 1731,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 17.740
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.110,2.970],
      "number_observations": 7708,
      "number_observations_unique": 1654,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 22.090
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.110],
      "number_observations": 7174,
      "number_observations_unique": 1540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 28.570
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.280],
      "number_observations": 6875,
      "number_observations_unique": 1487,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 35.480
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.480],
      "number_observations": 6456,
      "number_observations_unique": 1403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 44.610
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.720],
      "number_observations": 5923,
      "number_observations_unique": 1303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 50.990
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.400,4.020],
      "number_observations": 5485,
      "number_observations_unique": 1203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 57.600
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.400],
      "number_observations": 4890,
      "number_observations_unique": 1083,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 60.710
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [5.680,4.920],
      "number_observations": 4378,
      "number_observations_unique": 974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 56.690
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [6.960,5.680],
      "number_observations": 3611,
      "number_observations_unique": 807,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 59.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [9.840,6.960],
      "number_observations": 2840,
      "number_observations_unique": 652,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "R(meas)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 71.260
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50.0,9.840],
      "number_observations": 1365,
      "number_observations_unique": 341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "R(meas)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 75.270
        },
        {
          "type": "Completeness",
          "value": 94.500
        }
      ]
    }
  ]

}
  

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


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