Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 4fla.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": "f15ee28f52d473418ff65671131840f0",
  "space_group_name": "P 4 21 2",
  "unit_cell": {
    "a": 100.221,
    "b": 100.221,
    "c": 142.887,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97931,0.97944],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.63,2.20],
    "number_observations_unique": 37701,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.116
      },
      {
        "type": "I/SigI",
        "value": 15.5351
      },
      {
        "type": "Completeness",
        "value": 99.98
      },
      {
        "type": "Redundancy",
        "value": 9.62
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.32,2.20],
      "number_observations": 52846,
      "number_observations_unique": 5387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.93
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 9.81
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.32],
      "number_observations": 50382,
      "number_observations_unique": 5140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.65
        },
        {
          "type": "Completeness",
          "value": 99.98
        },
        {
          "type": "Redundancy",
          "value": 9.80
        }
      ]
    },
    {
      "resolution_limits": [2.63,2.46],
      "number_observations": 47249,
      "number_observations_unique": 4819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.43
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 9.80
        }
      ]
    },
    {
      "resolution_limits": [2.84,2.63],
      "number_observations": 44007,
      "number_observations_unique": 4503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.30
        },
        {
          "type": "Completeness",
          "value": 99.98
        },
        {
          "type": "Redundancy",
          "value": 9.77
        }
      ]
    },
    {
      "resolution_limits": [3.11,2.84],
      "number_observations": 40553,
      "number_observations_unique": 4163,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.18
        },
        {
          "type": "Completeness",
          "value": 99.97
        },
        {
          "type": "Redundancy",
          "value": 9.74
        }
      ]
    },
    {
      "resolution_limits": [3.48,3.11],
      "number_observations": 36711,
      "number_observations_unique": 3798,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.11
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 9.67
        }
      ]
    },
    {
      "resolution_limits": [4.02,3.48],
      "number_observations": 32127,
      "number_observations_unique": 3372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 9.53
        }
      ]
    },
    {
      "resolution_limits": [4.92,4.02],
      "number_observations": 26688,
      "number_observations_unique": 2881,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 9.26
        }
      ]
    },
    {
      "resolution_limits": [6.96,4.92],
      "number_observations": 20927,
      "number_observations_unique": 2287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.05
        },
        {
          "type": "Completeness",
          "value": 99.95
        },
        {
          "type": "Redundancy",
          "value": 9.15
        }
      ]
    },
    {
      "resolution_limits": [47.63,6.96],
      "number_observations": 11361,
      "number_observations_unique": 1351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.02
        },
        {
          "type": "Completeness",
          "value": 99.59
        },
        {
          "type": "Redundancy",
          "value": 8.41
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	47.630	47.630	2.460
High resolution limit [Å]	2.200	6.960	2.320
R(merge)	0.1160	0.0200	0.6500
Completeness [%]	100.0	99.6	100.0
Multiplicity	9.6	8.4	9.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
47.630	-	6.960	0.0200	99.6	8.4
6.960	-	4.920	0.0500	100.0	9.2
4.920	-	4.020	0.0400	100.0	9.3
4.020	-	3.480	0.0600	100.0	9.5
3.480	-	3.110	0.1100	100.0	9.7
3.110	-	2.840	0.1800	100.0	9.7
2.840	-	2.630	0.3000	100.0	9.8
2.630	-	2.460	0.4300	100.0	9.8
2.460	-	2.320	0.6500	100.0	9.8
2.320	-	2.200	0.9300	100.0	9.8