Data quality metrics extracted from 4x1x.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": "d491a2cdbeb62968f03ee82842d535a1",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 59.44,
    "b": 84.15,
    "c": 62.66,
    "alpha": 90.00,
    "beta": 110.11,
    "gamma": 90.00
  },
  "wavelengths": [0.98446],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.22,1.550],
    "number_observations": 243456,
    "number_observations_unique": 153487,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "R(meas)",
        "value": 0.085
      },
      {
        "type": "I/SigI",
        "value": 7.460
      },
      {
        "type": "Completeness",
        "value": 92.800
      },
      {
        "type": "Redundancy",
        "value": 3.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.590,1.550],
      "number_observations": 17153,
      "number_observations_unique": 10733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.484
        },
        {
          "type": "R(meas)",
          "value": 0.671
        },
        {
          "type": "I/SigI",
          "value": 1.340
        },
        {
          "type": "Completeness",
          "value": 87.300
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.590],
      "number_observations": 17660,
      "number_observations_unique": 11043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.391
        },
        {
          "type": "R(meas)",
          "value": 0.542
        },
        {
          "type": "I/SigI",
          "value": 1.650
        },
        {
          "type": "Completeness",
          "value": 92.700
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.630],
      "number_observations": 16152,
      "number_observations_unique": 10401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "R(meas)",
          "value": 0.454
        },
        {
          "type": "I/SigI",
          "value": 1.920
        },
        {
          "type": "Completeness",
          "value": 90.000
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.680],
      "number_observations": 16962,
      "number_observations_unique": 10628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.260
        },
        {
          "type": "R(meas)",
          "value": 0.361
        },
        {
          "type": "I/SigI",
          "value": 2.440
        },
        {
          "type": "Completeness",
          "value": 94.100
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.730],
      "number_observations": 16876,
      "number_observations_unique": 10356,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "R(meas)",
          "value": 0.300
        },
        {
          "type": "I/SigI",
          "value": 3.050
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.790],
      "number_observations": 15995,
      "number_observations_unique": 9929,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "R(meas)",
          "value": 0.249
        },
        {
          "type": "I/SigI",
          "value": 3.650
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.850],
      "number_observations": 15172,
      "number_observations_unique": 9552,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "R(meas)",
          "value": 0.200
        },
        {
          "type": "I/SigI",
          "value": 4.530
        },
        {
          "type": "Completeness",
          "value": 93.500
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.920],
      "number_observations": 13737,
      "number_observations_unique": 8951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "R(meas)",
          "value": 0.172
        },
        {
          "type": "I/SigI",
          "value": 5.400
        },
        {
          "type": "Completeness",
          "value": 91.400
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.000],
      "number_observations": 13994,
      "number_observations_unique": 8878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 6.680
        },
        {
          "type": "Completeness",
          "value": 94.500
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.090],
      "number_observations": 13785,
      "number_observations_unique": 8580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "I/SigI",
          "value": 7.850
        },
        {
          "type": "Completeness",
          "value": 95.000
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.190],
      "number_observations": 12962,
      "number_observations_unique": 8114,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 9.120
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.310],
      "number_observations": 11908,
      "number_observations_unique": 7547,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 10.330
        },
        {
          "type": "Completeness",
          "value": 93.600
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.450],
      "number_observations": 10336,
      "number_observations_unique": 6865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 11.310
        },
        {
          "type": "Completeness",
          "value": 90.400
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.620],
      "number_observations": 10982,
      "number_observations_unique": 6766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 13.320
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.830],
      "number_observations": 9782,
      "number_observations_unique": 6096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 15.190
        },
        {
          "type": "Completeness",
          "value": 93.900
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.100],
      "number_observations": 8640,
      "number_observations_unique": 5486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 17.220
        },
        {
          "type": "Completeness",
          "value": 93.000
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.470],
      "number_observations": 6941,
      "number_observations_unique": 4635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 18.450
        },
        {
          "type": "Completeness",
          "value": 89.800
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.000],
      "number_observations": 6686,
      "number_observations_unique": 4092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 21.210
        },
        {
          "type": "Completeness",
          "value": 93.100
        }
      ]
    },
    {
      "resolution_limits": [6.940,4.900],
      "number_observations": 4928,
      "number_observations_unique": 3091,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 20.390
        },
        {
          "type": "Completeness",
          "value": 91.300
        }
      ]
    },
    {
      "resolution_limits": [48.22,6.940],
      "number_observations": 2805,
      "number_observations_unique": 1744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 22.180
        },
        {
          "type": "Completeness",
          "value": 94.100
        }
      ]
    }
  ]

}
  

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


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