Data quality metrics extracted from 4x84.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": "be9af8f330724f18a841c2a67a801725",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 41.07,
    "b": 142.79,
    "c": 161.21,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.250],
    "number_observations": 1258596,
    "number_observations_unique": 261250,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "R(meas)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 14.000
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 4.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.280,1.250],
      "number_observations": 91693,
      "number_observations_unique": 19231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.495
        },
        {
          "type": "R(meas)",
          "value": 0.555
        },
        {
          "type": "I/SigI",
          "value": 3.220
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [1.320,1.280],
      "number_observations": 89044,
      "number_observations_unique": 18659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.440
        },
        {
          "type": "R(meas)",
          "value": 0.494
        },
        {
          "type": "I/SigI",
          "value": 3.620
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.360,1.320],
      "number_observations": 87288,
      "number_observations_unique": 18195,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "R(meas)",
          "value": 0.433
        },
        {
          "type": "I/SigI",
          "value": 4.070
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.400,1.360],
      "number_observations": 85263,
      "number_observations_unique": 17693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "R(meas)",
          "value": 0.371
        },
        {
          "type": "I/SigI",
          "value": 4.760
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.440,1.400],
      "number_observations": 82941,
      "number_observations_unique": 17155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "R(meas)",
          "value": 0.309
        },
        {
          "type": "I/SigI",
          "value": 5.640
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.490,1.440],
      "number_observations": 80532,
      "number_observations_unique": 16602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "R(meas)",
          "value": 0.251
        },
        {
          "type": "I/SigI",
          "value": 6.910
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.490],
      "number_observations": 78108,
      "number_observations_unique": 16066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "R(meas)",
          "value": 0.200
        },
        {
          "type": "I/SigI",
          "value": 8.500
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.610,1.550],
      "number_observations": 75621,
      "number_observations_unique": 15471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.166
        },
        {
          "type": "I/SigI",
          "value": 10.060
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.610],
      "number_observations": 72604,
      "number_observations_unique": 14830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 11.650
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.770,1.690],
      "number_observations": 69892,
      "number_observations_unique": 14227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 13.710
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.770],
      "number_observations": 66630,
      "number_observations_unique": 13538,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 16.490
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.860],
      "number_observations": 62347,
      "number_observations_unique": 12766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 19.830
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.110,1.980],
      "number_observations": 58578,
      "number_observations_unique": 12021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 23.670
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.110],
      "number_observations": 54370,
      "number_observations_unique": 11247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 26.480
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.280],
      "number_observations": 49495,
      "number_observations_unique": 10302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 28.290
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.500],
      "number_observations": 44452,
      "number_observations_unique": 9372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 30.960
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.230,2.800],
      "number_observations": 39040,
      "number_observations_unique": 8306,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 33.600
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.230],
      "number_observations": 32564,
      "number_observations_unique": 6994,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 36.900
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [5.590,3.950],
      "number_observations": 24992,
      "number_observations_unique": 5479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 37.890
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [50,5.590],
      "number_observations": 13142,
      "number_observations_unique": 3096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 36.710
        },
        {
          "type": "Completeness",
          "value": 94.500
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.320
High resolution limit [Å] 1.250 5.590 1.280
R(merge) 0.0680 0.0350 0.4400
R(meas) 0.0760 0.0400 0.4940
Completeness [%] 99.6 94.5 99.9
Multiplicity 4.8 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%] Multiplicity
50.000-5.590 0.0350 0.0400 94.5 -
5.590-3.950 0.0340 0.0380 97.4 -
3.950-3.230 0.0340 0.0380 98.1 -
3.230-2.800 0.0370 0.0420 98.9 -
2.800-2.500 0.0410 0.0460 99.1 -
2.500-2.280 0.0460 0.0510 99.3 -
2.280-2.110 0.0500 0.0560 99.5 -
2.110-1.980 0.0570 0.0630 99.4 -
1.980-1.860 0.0690 0.0770 99.7 -
1.860-1.770 0.0840 0.0940 99.9 -
1.770-1.690 0.1050 0.1170 99.9 -
1.690-1.610 0.1250 0.1390 99.9 -
1.610-1.550 0.1490 0.1660 99.9 -
1.550-1.490 0.1790 0.2000 100.0 -
1.490-1.440 0.2240 0.2510 99.9 -
1.440-1.400 0.2760 0.3090 99.9 -
1.400-1.360 0.3310 0.3710 99.9 -
1.360-1.320 0.3860 0.4330 99.9 -
1.320-1.280 0.4400 0.4940 99.9 -
1.280-1.250 0.4950 0.5550 99.9 4.8