Data quality metrics extracted from 4xll.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": "71ca5ad043e0f9f139de02fec06750db",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 38.777,
    "b": 55.181,
    "c": 75.247,
    "alpha": 90.00,
    "beta": 93.92,
    "gamma": 90.00
  },
  "wavelengths": [0.97945],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.6929,2.080],
    "number_observations": 127624,
    "number_observations_unique": 18638,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.092
      },
      {
        "type": "R(meas)",
        "value": 0.099
      },
      {
        "type": "I/SigI",
        "value": 16.960
      },
      {
        "type": "Completeness",
        "value": 97.200
      },
      {
        "type": "Redundancy",
        "value": 6.84
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.080],
      "number_observations": 7930,
      "number_observations_unique": 1258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.338
        },
        {
          "type": "R(meas)",
          "value": 0.368
        },
        {
          "type": "I/SigI",
          "value": 5.250
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 6.3
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations": 8215,
      "number_observations_unique": 1300,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "R(meas)",
          "value": 0.307
        },
        {
          "type": "I/SigI",
          "value": 6.280
        },
        {
          "type": "Completeness",
          "value": 93.800
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.190],
      "number_observations": 9291,
      "number_observations_unique": 1312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.287
        },
        {
          "type": "R(meas)",
          "value": 0.310
        },
        {
          "type": "I/SigI",
          "value": 6.730
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.260],
      "number_observations": 8901,
      "number_observations_unique": 1263,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "R(meas)",
          "value": 0.274
        },
        {
          "type": "I/SigI",
          "value": 7.560
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.330],
      "number_observations": 8876,
      "number_observations_unique": 1249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.244
        },
        {
          "type": "R(meas)",
          "value": 0.263
        },
        {
          "type": "I/SigI",
          "value": 7.910
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.400],
      "number_observations": 8343,
      "number_observations_unique": 1187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.213
        },
        {
          "type": "R(meas)",
          "value": 0.229
        },
        {
          "type": "I/SigI",
          "value": 8.780
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.490],
      "number_observations": 8100,
      "number_observations_unique": 1174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 10.340
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.580],
      "number_observations": 7516,
      "number_observations_unique": 1103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "R(meas)",
          "value": 0.175
        },
        {
          "type": "I/SigI",
          "value": 10.880
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.690],
      "number_observations": 6669,
      "number_observations_unique": 1052,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 12.330
        },
        {
          "type": "Completeness",
          "value": 94.600
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.810],
      "number_observations": 7183,
      "number_observations_unique": 1017,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 15.670
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.940],
      "number_observations": 7031,
      "number_observations_unique": 973,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 18.230
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.100],
      "number_observations": 6654,
      "number_observations_unique": 936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 22.540
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.290],
      "number_observations": 6110,
      "number_observations_unique": 873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 26.030
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.520],
      "number_observations": 5497,
      "number_observations_unique": 813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 31.210
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [4.160,3.800],
      "number_observations": 4505,
      "number_observations_unique": 706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 34.770
        },
        {
          "type": "Completeness",
          "value": 92.200
        }
      ]
    },
    {
      "resolution_limits": [4.660,4.160],
      "number_observations": 4809,
      "number_observations_unique": 680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 39.810
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.660],
      "number_observations": 4339,
      "number_observations_unique": 608,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 40.110
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [6.580,5.380],
      "number_observations": 3553,
      "number_observations_unique": 520,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 31.790
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [9.310,6.580],
      "number_observations": 2510,
      "number_observations_unique": 382,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 43.500
        },
        {
          "type": "Completeness",
          "value": 93.200
        }
      ]
    },
    {
      "resolution_limits": [38.6929,9.310],
      "number_observations": 1592,
      "number_observations_unique": 232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 58.350
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    }
  ]

}
  

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


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