Data quality metrics extracted from 4w99.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": "f1a1fab27e49921a72f3a6242aceca7b",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 66.335,
    "b": 100.933,
    "c": 80.537,
    "alpha": 90.00,
    "beta": 102.56,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.000],
    "number_observations": 209984,
    "number_observations_unique": 69226,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "R(meas)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 12.760
      },
      {
        "type": "Completeness",
        "value": 98.200
      },
      {
        "type": "Redundancy",
        "value": 3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.050,2.000],
      "number_observations": 13213,
      "number_observations_unique": 4869,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.631
        },
        {
          "type": "R(meas)",
          "value": 0.779
        },
        {
          "type": "I/SigI",
          "value": 1.590
        },
        {
          "type": "Completeness",
          "value": 93.500
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.050],
      "number_observations": 14560,
      "number_observations_unique": 5000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.540
        },
        {
          "type": "R(meas)",
          "value": 0.663
        },
        {
          "type": "I/SigI",
          "value": 2.140
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.100],
      "number_observations": 14891,
      "number_observations_unique": 4838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.412
        },
        {
          "type": "R(meas)",
          "value": 0.500
        },
        {
          "type": "I/SigI",
          "value": 3.010
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.160],
      "number_observations": 15270,
      "number_observations_unique": 4739,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.304
        },
        {
          "type": "R(meas)",
          "value": 0.365
        },
        {
          "type": "I/SigI",
          "value": 4.280
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.230],
      "number_observations": 14327,
      "number_observations_unique": 4539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "R(meas)",
          "value": 0.299
        },
        {
          "type": "I/SigI",
          "value": 5.170
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.300],
      "number_observations": 13528,
      "number_observations_unique": 4422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "R(meas)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 6.220
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.470,2.380],
      "number_observations": 12007,
      "number_observations_unique": 4253,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 7.100
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.470],
      "number_observations": 12147,
      "number_observations_unique": 4106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 9.030
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.580],
      "number_observations": 12509,
      "number_observations_unique": 3972,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 11.350
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.690],
      "number_observations": 12166,
      "number_observations_unique": 3768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 13.730
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.820],
      "number_observations": 11493,
      "number_observations_unique": 3609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 16.650
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.150,2.970],
      "number_observations": 9934,
      "number_observations_unique": 3411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 19.060
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.370,3.150],
      "number_observations": 9281,
      "number_observations_unique": 3202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 22.050
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.370],
      "number_observations": 9497,
      "number_observations_unique": 2982,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 26.790
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.990,3.640],
      "number_observations": 8774,
      "number_observations_unique": 2738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 28.550
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [4.460,3.990],
      "number_observations": 7423,
      "number_observations_unique": 2491,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 29.120
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [5.150,4.460],
      "number_observations": 6000,
      "number_observations_unique": 2167,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 28.650
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [6.310,5.150],
      "number_observations": 6094,
      "number_observations_unique": 1853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 30.330
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [8.920,6.310],
      "number_observations": 4259,
      "number_observations_unique": 1456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 29.750
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [50,8.920],
      "number_observations": 2611,
      "number_observations_unique": 811,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 33.160
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    }
  ]

}
  

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


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