Data quality metrics extracted from 6tr1.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": "e965eeda040012fadf0a418735818b3c",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 94.80,
    "b": 94.80,
    "c": 160.22,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97626],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [73.065,1.189],
    "number_observations": 524507,
    "number_observations_unique": 170023,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "R(meas)",
        "value": 0.120
      },
      {
        "type": "R(pim)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 4.700
      },
      {
        "type": "Completeness",
        "value": 98.500
      },
      {
        "type": "Redundancy",
        "value": 3.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.250,1.190],
      "number_observations": 76258,
      "number_observations_unique": 24951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.555
        },
        {
          "type": "R(meas)",
          "value": 1.873
        },
        {
          "type": "R(pim)",
          "value": 1.026
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [1.330,1.250],
      "number_observations": 66753,
      "number_observations_unique": 23320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.451
        },
        {
          "type": "R(meas)",
          "value": 1.768
        },
        {
          "type": "R(pim)",
          "value": 0.992
        },
        {
          "type": "I/SigI",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [1.420,1.330],
      "number_observations": 70005,
      "number_observations_unique": 22255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.303
        },
        {
          "type": "R(meas)",
          "value": 1.563
        },
        {
          "type": "R(pim)",
          "value": 0.850
        },
        {
          "type": "I/SigI",
          "value": 0.600
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [1.540,1.420],
      "number_observations": 59005,
      "number_observations_unique": 20502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.902
        },
        {
          "type": "R(meas)",
          "value": 1.098
        },
        {
          "type": "R(pim)",
          "value": 0.616
        },
        {
          "type": "I/SigI",
          "value": 0.800
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.540],
      "number_observations": 61371,
      "number_observations_unique": 18994,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.576
        },
        {
          "type": "R(meas)",
          "value": 0.688
        },
        {
          "type": "R(pim)",
          "value": 0.370
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.680],
      "number_observations": 51414,
      "number_observations_unique": 17123,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.281
        },
        {
          "type": "R(meas)",
          "value": 0.339
        },
        {
          "type": "R(pim)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 2.700
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [2.170,1.880],
      "number_observations": 49937,
      "number_observations_unique": 15211,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "R(pim)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 6.200
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.170],
      "number_observations": 38999,
      "number_observations_unique": 12632,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 8.300
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [3.760,2.660],
      "number_observations": 33271,
      "number_observations_unique": 9748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 11.800
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [36.533,3.760],
      "number_observations": 17494,
      "number_observations_unique": 5287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 13.700
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 73.065 36.533 1.330
High resolution limit [Å] 1.189 3.760 1.250
R(merge) 0.1010 0.0440 1.4510
R(meas) 0.1200 0.0520 1.7680
R(pim) 0.0640 0.0270 0.9920
Completeness [%] 98.5 96.9 98.0
Multiplicity 3.1 3.3 2.9


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

Resolution [Å] R(merge) R(meas) R(pim) Completeness [%] Multiplicity
36.533-3.760 0.0440 0.0520 0.0270 96.9 3.3
3.760-2.660 0.0520 0.0610 0.0320 97.7 3.4
2.660-2.170 0.0840 0.1010 0.0550 97.6 3.1
2.170-1.880 0.1210 0.1430 0.0770 99.3 3.3
1.880-1.680 0.2810 0.3390 0.1860 98.7 3.0
1.680-1.540 0.5760 0.6880 0.3700 98.9 3.2
1.540-1.420 0.9020 1.0980 0.6160 98.1 2.9
1.420-1.330 1.3030 1.5630 0.8500 99.2 3.1
1.330-1.250 1.4510 1.7680 0.9920 98.0 2.9
1.250-1.190 1.5550 1.8730 1.0260 98.7 3.1